N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide

C21H24ClFN2O3S — CID 108736474

IUPACN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
SMILESO=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O3S/c22-18-6-5-7-19(23)20(18)21(26)24-13-12-16-8-10-17(11-9-16)29(27,28)25-14-3-1-2-4-15-25/h5-11H,1-4,12-15H2,(H,24,26)
InChIKeyNCWVWJMDHNYJAL-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.02
Rot. Bonds6

About N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide

N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide (PubChem CID 108736474) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
PubChem CID108736474
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
SMILESO=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O3S/c22-18-6-5-7-19(23)20(18)21(26)24-13-12-16-8-10-17(11-9-16)29(27,28)25-14-3-1-2-4-15-25/h5-11H,1-4,12-15H2,(H,24,26)
InChIKeyNCWVWJMDHNYJAL-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736211
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929
2-(2-chloro-6-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 17478720
1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
CID 108782131
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide (CID 108736474) is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide is O=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1c(F)cccc1Cl.
What is the InChIKey of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide?
The InChIKey is NCWVWJMDHNYJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c22-18-6-5-7-19(23)20(18)21(26)24-13-12-16-8-10-17(11-9-16)29(27,28)25-14-3-1-2-4-15-25/h5-11H,1-4,12-15H2,(H,24,26).
What are the key properties of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide?
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide has a molecular weight of 438.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 108736474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).